{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2016.09.2\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem, DataStructs\n",
    "from rdkit.Chem import Draw,PandasTools,rdMolDescriptors,rdMMPA, AllChem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit import rdBase\n",
    "from __future__ import print_function\n",
    "import pandas as pd\n",
    "print(rdBase.rdkitVersion)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "m1 = Chem.MolFromSmiles('c1c(CCO)ncnc1C(=O)O')\n",
    "core = Chem.MolFromSmiles('c1cncnc1')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "tmp=Chem.ReplaceCore(m1,core,labelByIndex=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[1*]CCO.[5*]C(=O)O'"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolToSmiles(tmp,isomericSmiles=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(0, 1, 5, 6, 7, 8)\n"
     ]
    }
   ],
   "source": [
    "matches = m1.GetSubstructMatch(core)\n",
    "print(matches)\n",
    "\n",
    "for i, atom_idx in enumerate(matches, 1):\n",
    "    m1.GetAtomWithIdx(atom_idx).SetProp('molAtomMapNumber', str(atom_idx))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "image/png": 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kjCoWufx3l+jQ6HSB+fMtNXLbPd+zrPCTPqspAQPutbVRga8NuX1eQiASRgkJENQ92qCR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\nbgQAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f519c1d5d00>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "atomlist = m1.GetAtoms()\n",
    "for atom in atomlist:\n",
    "    atidx = atom.GetIdx()\n",
    "    atom.SetProp('molAtomMapNumber', str(atidx))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "image/png": 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ySZ6cVTVB7Ny5U8o5O3JycsaPH29sbBwYGMhq8ozILcXWFvfu+U6e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\nAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f519c1d5d00>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "anaconda-cloud": {},
  "kernelspec": {
   "display_name": "Python [conda env:092016]",
   "language": "python",
   "name": "conda-env-092016-py"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 2
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython2",
   "version": "2.7.13"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 1
}
